octyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H26N4O2S — CID 4139240

IUPACoctyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccs1
InChIInChI=1S/C19H26N4O2S/c1-3-4-5-6-7-8-11-25-18(24)16-14(2)22-19-20-13-21-23(19)17(16)15-10-9-12-26-15/h9-10,12-13,17H,3-8,11H2,1-2H3,(H,20,21,22)
InChIKeyWCGVUVUSJLRABH-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.53
Rot. Bonds9

About octyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

octyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 4139240) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is octyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameoctyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID4139240
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Nameoctyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccs1
InChIInChI=1S/C19H26N4O2S/c1-3-4-5-6-7-8-11-25-18(24)16-14(2)22-19-20-13-21-23(19)17(16)15-10-9-12-26-15/h9-10,12-13,17H,3-8,11H2,1-2H3,(H,20,21,22)
InChIKeyWCGVUVUSJLRABH-UHFFFAOYSA-N
XLogP4.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze octyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

octyl (7R)-5-methyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136843412
octyl 7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936374
heptyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3576446
heptyl (7R)-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719949
octyl (7R)-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719921
pentyl 7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572419
butyl 5-methyl-2-propylsulfanyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807941
butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572450
heptyl (7R)-5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719941
pentyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572412
butyl 7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806079
butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572435

Frequently Asked Questions

What is the IUPAC name of octyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of octyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 4139240) is octyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for octyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for octyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccs1.
What is the InChIKey of octyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is WCGVUVUSJLRABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-3-4-5-6-7-8-11-25-18(24)16-14(2)22-19-20-13-21-23(19)17(16)15-10-9-12-26-15/h9-10,12-13,17H,3-8,11H2,1-2H3,(H,20,21,22).
What are the key properties of octyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
octyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 374.51 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4139240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).